methyl 5,9-dimethyl-3-(nitromethyl)dec-8-enoate

C14H25NO4 — CID 21358813

IUPACmethyl 5,9-dimethyl-3-(nitromethyl)dec-8-enoate
SMILESCOC(=O)CC(CC(C)CCC=C(C)C)C[N+](=O)[O-]
InChIInChI=1S/C14H25NO4/c1-11(2)6-5-7-12(3)8-13(10-15(17)18)9-14(16)19-4/h6,12-13H,5,7-10H2,1-4H3
InChIKeyTXGDCRJJAXOLGZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.21
Rot. Bonds9

About methyl 5,9-dimethyl-3-(nitromethyl)dec-8-enoate

methyl 5,9-dimethyl-3-(nitromethyl)dec-8-enoate (PubChem CID 21358813) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 5,9-dimethyl-3-(nitromethyl)dec-8-enoate.

Molecular Properties

Compound Namemethyl 5,9-dimethyl-3-(nitromethyl)dec-8-enoate
PubChem CID21358813
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namemethyl 5,9-dimethyl-3-(nitromethyl)dec-8-enoate
SMILESCOC(=O)CC(CC(C)CCC=C(C)C)C[N+](=O)[O-]
InChIInChI=1S/C14H25NO4/c1-11(2)6-5-7-12(3)8-13(10-15(17)18)9-14(16)19-4/h6,12-13H,5,7-10H2,1-4H3
InChIKeyTXGDCRJJAXOLGZ-UHFFFAOYSA-N
XLogP3.21
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl[3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 66803796
Tert-butyl[(1s,5r,6r)-6-(nitromethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 91219001
butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 151496556
methyl 2-[(1R,5S)-6-(nitromethyl)-3-(2,2,2-trifluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 153524639
ethyl (3R)-3-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-4-nitrobutanoate
CID 11459498
Methyl 4-(cyclohexen-1-yl)-4-nitropentanoate
CID 13721655
Dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate
CID 14872127
ethyl (3S)-3-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-4-nitrobutanoate
CID 134994119
methyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitropentanoate
CID 10969369
methyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitrobutanoate
CID 11758672
Methyl 2-(nitromethyl)-3-prop-2-enylcyclopentane-1-carboxylate
CID 21319607
Methyl 3,7-dimethyl-4-nitro-6-octenoate
CID 23341447

Frequently Asked Questions

What is the IUPAC name of methyl 5,9-dimethyl-3-(nitromethyl)dec-8-enoate?
The IUPAC name of methyl 5,9-dimethyl-3-(nitromethyl)dec-8-enoate (CID 21358813) is methyl 5,9-dimethyl-3-(nitromethyl)dec-8-enoate.
What is the SMILES notation for methyl 5,9-dimethyl-3-(nitromethyl)dec-8-enoate?
The canonical SMILES for methyl 5,9-dimethyl-3-(nitromethyl)dec-8-enoate is COC(=O)CC(CC(C)CCC=C(C)C)C[N+](=O)[O-].
What is the InChIKey of methyl 5,9-dimethyl-3-(nitromethyl)dec-8-enoate?
The InChIKey is TXGDCRJJAXOLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-11(2)6-5-7-12(3)8-13(10-15(17)18)9-14(16)19-4/h6,12-13H,5,7-10H2,1-4H3.
What are the key properties of methyl 5,9-dimethyl-3-(nitromethyl)dec-8-enoate?
methyl 5,9-dimethyl-3-(nitromethyl)dec-8-enoate has a molecular weight of 271.36 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,9-dimethyl-3-(nitromethyl)dec-8-enoate is sourced from PubChem (CID 21358813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).